GENERAL INFO
| Title: | propyrisulfuron_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427950 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H18ClN7O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.696256 |
| S2 | C15 | 1.733204 |
| S2 | N11 | 1.655050 |
| S2 | O4 | 1.448193 |
| S2 | O3 | 1.441588 |
| O5 | C24 | 1.210148 |
| O6 | C29 | 1.424952 |
| O6 | C26 | 1.319287 |
| O7 | C30 | 1.425879 |
| O7 | C27 | 1.319609 |
| N8 | C15 | 1.370316 |
| N8 | C18 | 1.367572 |
| N8 | N9 | 1.324833 |
| N9 | C16 | 1.304579 |
| N10 | C22 | 1.328596 |
| N10 | C18 | 1.326356 |
| N11 | C24 | 1.371509 |
| N11 | H48 | 1.031515 |
| N12 | C25 | 1.379109 |
| N12 | C24 | 1.376814 |
| N12 | H40 | 1.011833 |
| N13 | C26 | 1.326031 |
| N13 | C25 | 1.319592 |
| N14 | C27 | 1.329565 |
| N14 | C25 | 1.322590 |
| C15 | C22 | 1.383349 |
| C16 | C17 | 1.500167 |
| C16 | C20 | 1.423018 |
| C17 | C19 | 1.525201 |
| C17 | H31 | 1.096057 |
| C17 | H32 | 1.092167 |
| C18 | C21 | 1.403114 |
| C19 | C23 | 1.519851 |
| C19 | H34 | 1.092977 |
| C19 | H33 | 1.090578 |
| C20 | C21 | 1.359363 |
| C20 | H35 | 1.080815 |
| C21 | H36 | 1.080595 |
| C23 | H37 | 1.091806 |
| C23 | H38 | 1.091778 |
| C23 | H39 | 1.090506 |
| C26 | C28 | 1.390965 |
| C27 | C28 | 1.384178 |
| C28 | H41 | 1.080240 |
| C29 | H43 | 1.090212 |
| C29 | H44 | 1.090129 |
| C29 | H42 | 1.086892 |
| C30 | H46 | 1.090667 |
| C30 | H45 | 1.090586 |
| C30 | H47 | 1.086759 |
Solvation input
| CPCM Dielectric | -0.04436200Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2238.50052713 | Eh |
| Nuclear Repulsion | 3600.30935888 | Eh |
| Electronic Energy | -5838.80988601 | Eh |
| One Electron Energy | -10232.08163210 | Eh |
| Two Electron Energy | 4393.27174608 | Eh |
| Potential Energy | -4469.93490553 | Eh |
| Kinetic Energy | 2231.43437839 | Eh |
| Virial Ratio | 2.00316664 | |
| Dispersion correction | -0.030929771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.32031 | -41.14452 | 4.17579 |
| y | 14.50352 | -12.30512 | 2.19840 |
| z | -13.87147 | 10.60785 | -3.26362 |
| μ [Debye] | 14.58412 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50052713 | Eh |
| Final Single Point Energy | -2238.5314569 | |
| CPCM Dielectric | -0.044362 | Eh |
| Nuclear Repulsion | 3600.30935888 | Eh |
| Dispersion correction | -0.030929771 | Eh |
Report data
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